Spis treści

Wykorzystane biblioteki
Kod zapewniający powtarzalność
Wczytanie danych z pliku
Wstępne czyszczenie danych
Kod przetwarzający brakujące dane
Podsumowanie wartości w kolumnach
Zliczenie 50 najpopularniejszych
Korelacje między zmiennymi
Liczba przypadków dla każdej z klas
Wykresy rozkładu liczby atomów i elektronów
Klasy z największą niezgodnością liczby atomów i elektronów
Rozkład wartości kolumn part_01
Interaktywny wykres
Przewidywanie liczby elektronów i atomów na podstawie innych kolumn
Klasyfikator

Posumowanie analizy zbioru danych

W danych znajdowało się bardzo dużo wartości NA. W obliczeniach w zależności co było liczone zostały one zamienione lub pominięte - szczególnie podczas obliczania korelacji (sposob obsługi wartości NA podczas obliczania korelacji został opisany w punkcie 5).

Zauważono także, że kolumny fo_col fc_col zawierają tylko 1 wartość. Powinny one zostać usunięte ze zbioru przy próbie utworzenia klasyfikatora.

Podczas rysowania wykresów dla kolumn zaczynających się od part_01 zauważono, że dużo wartości jest skupionych w okolicy zera.

Została podjęta próba wykonania klasyfikatora, ale niestety nie zakończyła się powodzeniem. W ostatnim punkcie zostały opisane podjęte kroki, które zostały podjęte oraz napotkane blędy.

Wykorzystane biblioteki

library(knitr)
library(ggplot2)
library(dplyr)
library(ggExtra)
library(caret)
library(corrplot)
library(plotly)

Kod zapewniający powtarzalność

Wczytanie danych z pliku

Wczytanie danych z pliku.

rawData <- data.table::fread("all_summary.csv", header="auto",sep="auto")

## Warning in data.table::fread("all_summary.csv", header = "auto", sep
## = "auto"): Bumped column 6 to type character on data row 13920, field
## contains '260G'. Coercing previously read values in this column from
## logical, integer or numeric back to character which may not be lossless;
## e.g., if '00' and '000' occurred before they will now be just '0', and
## there may be inconsistencies with treatment of ',,' and ',NA,' too (if they
## occurred in this column before the bump). If this matters please rerun and
## set 'colClasses' to 'character' for this column. Please note that column
## type detection uses a sample of 1,000 rows (100 rows at 10 points) so
## hopefully this message should be very rare. If reporting to datatable-help,
## please rerun and include the output from verbose=TRUE.

Załadowano 591042 wierszy, które mają 412 zmiennych.

Usuwanie z danych wiersze posiadające wartość zmiennej res_name równą: “UNK”, “UNX”, “UNL”, “DUM”, “N”, “BLOB”, “ALA”, “ARG” ,“ASN”, “ASP”, “CYS”, “GLN”, “GLU”, “GLY”, “HIS”, “ILE”, “LEU”, “LYS”, “MET”, “MSE”, “PHE”, “PRO”, “SEC”, “SER”, “THR”, “TRP”, “TYR”, “VAL”, “DA”, “DG”, “DT”, “DC”, “DU”, “A”, “G”, “T”, “C”, “U”, “HOH”, “H20”, “WAT” lub “NAN

Zliczenie 50 najpopularniejszych

nrow(rawData)

## [1] 591042

popular <- rawData[ , .N, by = res_name]
popular <- popular[order(-N)]
popular <- popular[1:50]
pop_names <- popular$res_name
rawData <- select(filter(rawData, res_name %in% pop_names),matches("*"))
nrow(rawData)

## [1] 382720

Wstępne czyszczenie danych

selectedData  <-  selectedData  <-  rawData %>% filter(!(res_name %in% c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG" ,"ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT", "NAN")))

pdb_code_res_name  <-  selectedData

Podsumowanie wartości w kolumnach

blob_coverage	res_coverage	title	pdb_code	res_name	res_id	chain_id	blob_volume_coverage	blob_volume_coverage_second	res_volume_coverage	res_volume_coverage_second	local_res_atom_count	local_res_atom_non_h_count	local_res_atom_non_h_occupancy_sum	local_res_atom_non_h_electron_sum	local_res_atom_non_h_electron_occupancy_sum	local_res_atom_C_count	local_res_atom_N_count	local_res_atom_O_count	local_res_atom_S_count	dict_atom_non_h_count	dict_atom_non_h_electron_sum	dict_atom_C_count	dict_atom_N_count	dict_atom_O_count	dict_atom_S_count	skeleton_data	skeleton_cycle_4	skeleton_diameter	skeleton_cycle_6	skeleton_cycle_7	skeleton_closeness_006_008	skeleton_closeness_002_004	skeleton_cycle_3	skeleton_avg_degree	skeleton_closeness_004_006	skeleton_closeness_010_012	skeleton_closeness_012_014	skeleton_edges	skeleton_radius	skeleton_cycle_8_plus	skeleton_closeness_020_030	skeleton_deg_5_plus	skeleton_closeness_016_018	skeleton_closeness_008_010	skeleton_closeness_018_020	skeleton_average_clustering	skeleton_closeness_040_050	skeleton_closeness_014_016	skeleton_center	skeleton_closeness_000_002	skeleton_density	skeleton_closeness_030_040	skeleton_deg_4	skeleton_deg_0	skeleton_deg_1	skeleton_deg_2	skeleton_deg_3	skeleton_graph_clique_number	skeleton_nodes	skeleton_cycles	skeleton_cycle_5	skeleton_closeness_050_plus	skeleton_periphery	local_volume	local_electrons	local_mean	local_std	local_min	local_max	local_max_over_std	local_skewness	local_cut_by_mainchain_volume	local_near_cut_count_C	local_near_cut_count_other	local_near_cut_count_S	local_near_cut_count_O	local_near_cut_count_N	part_00_shape_segments_count	part_00_density_segments_count	part_00_volume	part_00_electrons	part_00_mean	part_00_std	part_00_max	part_00_max_over_std	part_00_skewness	part_00_parts	part_00_shape_O3	part_00_shape_O4	part_00_shape_O5	part_00_shape_FL	part_00_shape_O3_norm	part_00_shape_O4_norm	part_00_shape_O5_norm	part_00_shape_FL_norm	part_00_shape_I1	part_00_shape_I2	part_00_shape_I3	part_00_shape_I4	part_00_shape_I5	part_00_shape_I6	part_00_shape_I1_norm	part_00_shape_I2_norm	part_00_shape_I3_norm	part_00_shape_I4_norm	part_00_shape_I5_norm	part_00_shape_I6_norm	part_00_shape_M000	part_00_shape_CI	part_00_shape_E3_E1	part_00_shape_E2_E1	part_00_shape_E3_E2	part_00_shape_sqrt_E1	part_00_shape_sqrt_E2	part_00_shape_sqrt_E3	part_00_density_O3	part_00_density_O4	part_00_density_O5	part_00_density_FL	part_00_density_O3_norm	part_00_density_O4_norm	part_00_density_O5_norm	part_00_density_FL_norm	part_00_density_I1	part_00_density_I2	part_00_density_I3	part_00_density_I4	part_00_density_I5	part_00_density_I6	part_00_density_I1_norm	part_00_density_I2_norm	part_00_density_I3_norm	part_00_density_I4_norm	part_00_density_I5_norm	part_00_density_I6_norm	part_00_density_M000	part_00_density_CI	part_00_density_E3_E1	part_00_density_E2_E1	part_00_density_E3_E2	part_00_density_sqrt_E1	part_00_density_sqrt_E2	part_00_density_sqrt_E3	part_00_shape_Z_7_3	part_00_shape_Z_0_0	part_00_shape_Z_7_0	part_00_shape_Z_7_1	part_00_shape_Z_3_0	part_00_shape_Z_5_2	part_00_shape_Z_6_1	part_00_shape_Z_3_1	part_00_shape_Z_6_0	part_00_shape_Z_2_1	part_00_shape_Z_6_3	part_00_shape_Z_2_0	part_00_shape_Z_6_2	part_00_shape_Z_5_0	part_00_shape_Z_5_1	part_00_shape_Z_4_2	part_00_shape_Z_1_0	part_00_shape_Z_4_1	part_00_shape_Z_7_2	part_00_shape_Z_4_0	part_00_density_Z_7_3	part_00_density_Z_0_0	part_00_density_Z_7_0	part_00_density_Z_7_1	part_00_density_Z_3_0	part_00_density_Z_5_2	part_00_density_Z_6_1	part_00_density_Z_3_1	part_00_density_Z_6_0	part_00_density_Z_2_1	part_00_density_Z_6_3	part_00_density_Z_2_0	part_00_density_Z_6_2	part_00_density_Z_5_0	part_00_density_Z_5_1	part_00_density_Z_4_2	part_00_density_Z_1_0	part_00_density_Z_4_1	part_00_density_Z_7_2	part_00_density_Z_4_0	part_01_shape_segments_count	part_01_density_segments_count	part_01_volume	part_01_electrons	part_01_mean	part_01_std	part_01_max	part_01_max_over_std	part_01_skewness	part_01_parts	part_01_shape_O3	part_01_shape_O4	part_01_shape_O5	part_01_shape_FL	part_01_shape_O3_norm	part_01_shape_O4_norm	part_01_shape_O5_norm	part_01_shape_FL_norm	part_01_shape_I1	part_01_shape_I2	part_01_shape_I3	part_01_shape_I4	part_01_shape_I5	part_01_shape_I6	part_01_shape_I1_norm	part_01_shape_I2_norm	part_01_shape_I3_norm	part_01_shape_I4_norm	part_01_shape_I5_norm	part_01_shape_I6_norm	part_01_shape_M000	part_01_shape_CI	part_01_shape_E3_E1	part_01_shape_E2_E1	part_01_shape_E3_E2	part_01_shape_sqrt_E1	part_01_shape_sqrt_E2	part_01_shape_sqrt_E3	part_01_density_O3	part_01_density_O4	part_01_density_O5	part_01_density_FL	part_01_density_O3_norm	part_01_density_O4_norm	part_01_density_O5_norm	part_01_density_FL_norm	part_01_density_I1	part_01_density_I2	part_01_density_I3	part_01_density_I4	part_01_density_I5	part_01_density_I6	part_01_density_I1_norm	part_01_density_I2_norm	part_01_density_I3_norm	part_01_density_I4_norm	part_01_density_I5_norm	part_01_density_I6_norm	part_01_density_M000	part_01_density_CI	part_01_density_E3_E1	part_01_density_E2_E1	part_01_density_E3_E2	part_01_density_sqrt_E1	part_01_density_sqrt_E2	part_01_density_sqrt_E3	part_01_shape_Z_7_3	part_01_shape_Z_0_0	part_01_shape_Z_7_0	part_01_shape_Z_7_1	part_01_shape_Z_3_0	part_01_shape_Z_5_2	part_01_shape_Z_6_1	part_01_shape_Z_3_1	part_01_shape_Z_6_0	part_01_shape_Z_2_1	part_01_shape_Z_6_3	part_01_shape_Z_2_0	part_01_shape_Z_6_2	part_01_shape_Z_5_0	part_01_shape_Z_5_1	part_01_shape_Z_4_2	part_01_shape_Z_1_0	part_01_shape_Z_4_1	part_01_shape_Z_7_2	part_01_shape_Z_4_0	part_01_density_Z_7_3	part_01_density_Z_0_0	part_01_density_Z_7_0	part_01_density_Z_7_1	part_01_density_Z_3_0	part_01_density_Z_5_2	part_01_density_Z_6_1	part_01_density_Z_3_1	part_01_density_Z_6_0	part_01_density_Z_2_1	part_01_density_Z_6_3	part_01_density_Z_2_0	part_01_density_Z_6_2	part_01_density_Z_5_0	part_01_density_Z_5_1	part_01_density_Z_4_2	part_01_density_Z_1_0	part_01_density_Z_4_1	part_01_density_Z_7_2	part_01_density_Z_4_0	part_02_shape_segments_count	part_02_density_segments_count	part_02_volume	part_02_electrons	part_02_mean	part_02_std	part_02_max	part_02_max_over_std	part_02_skewness	part_02_parts	part_02_shape_O3	part_02_shape_O4	part_02_shape_O5	part_02_shape_FL	part_02_shape_O3_norm	part_02_shape_O4_norm	part_02_shape_O5_norm	part_02_shape_FL_norm	part_02_shape_I1	part_02_shape_I2	part_02_shape_I3	part_02_shape_I4	part_02_shape_I5	part_02_shape_I6	part_02_shape_I1_norm	part_02_shape_I2_norm	part_02_shape_I3_norm	part_02_shape_I4_norm	part_02_shape_I5_norm	part_02_shape_I6_norm	part_02_shape_M000	part_02_shape_CI	part_02_shape_E3_E1	part_02_shape_E2_E1	part_02_shape_E3_E2	part_02_shape_sqrt_E1	part_02_shape_sqrt_E2	part_02_shape_sqrt_E3	part_02_density_O3	part_02_density_O4	part_02_density_O5	part_02_density_FL	part_02_density_O3_norm	part_02_density_O4_norm	part_02_density_O5_norm	part_02_density_FL_norm	part_02_density_I1	part_02_density_I2	part_02_density_I3	part_02_density_I4	part_02_density_I5	part_02_density_I6	part_02_density_I1_norm	part_02_density_I2_norm	part_02_density_I3_norm	part_02_density_I4_norm	part_02_density_I5_norm	part_02_density_I6_norm	part_02_density_M000	part_02_density_CI	part_02_density_E3_E1	part_02_density_E2_E1	part_02_density_E3_E2	part_02_density_sqrt_E1	part_02_density_sqrt_E2	part_02_density_sqrt_E3	part_02_shape_Z_7_3	part_02_shape_Z_0_0	part_02_shape_Z_7_0	part_02_shape_Z_7_1	part_02_shape_Z_3_0	part_02_shape_Z_5_2	part_02_shape_Z_6_1	part_02_shape_Z_3_1	part_02_shape_Z_6_0	part_02_shape_Z_2_1	part_02_shape_Z_6_3	part_02_shape_Z_2_0	part_02_shape_Z_6_2	part_02_shape_Z_5_0	part_02_shape_Z_5_1	part_02_shape_Z_4_2	part_02_shape_Z_1_0	part_02_shape_Z_4_1	part_02_shape_Z_7_2	part_02_shape_Z_4_0	part_02_density_Z_7_3	part_02_density_Z_0_0	part_02_density_Z_7_0	part_02_density_Z_7_1	part_02_density_Z_3_0	part_02_density_Z_5_2	part_02_density_Z_6_1	part_02_density_Z_3_1	part_02_density_Z_6_0	part_02_density_Z_2_1	part_02_density_Z_6_3	part_02_density_Z_2_0	part_02_density_Z_6_2	part_02_density_Z_5_0	part_02_density_Z_5_1	part_02_density_Z_4_2	part_02_density_Z_1_0	part_02_density_Z_4_1	part_02_density_Z_7_2	part_02_density_Z_4_0	fo_col	fc_col	weight_col	grid_space	solvent_radius	solvent_opening_radius	resolution_max_limit	resolution	FoFc_mean	FoFc_std	FoFc_square_std	FoFc_min	FoFc_max	part_step_FoFc_std_min	part_step_FoFc_std_max	part_step_FoFc_std_step
Length:382720	Length:382720	Length:382720	Length:382720	Length:382720	Length:382720	Length:382720	Min. :0.02004	Min. :0.00000	Min. :0.001884	Min. :0.0000	Min. : 1.000	Min. : 1.000	Min. : 0.000	Min. : 6.00	Min. : 0.00	Min. : 0.000	Min. :0.0000	Min. : 0.000	Min. :0.0000	Min. : 1.000	Min. : 6.00	Min. : 0.000	Min. :0.0000	Min. : 0.000	Min. :0.0000	Length:382720	Min. : 0.0000	Min. : 0.00	Min. : 0.00000	Min. : 0.00000	Min. : 0.00	Min. : 0.0000	Min. : 0.0000	Min. :0.000	Min. : 0.0000	Min. : 0.000	Min. : 0.000	Min. : 0.0	Min. : 0.000	Min. : 0.000	Min. : 0.000	Min. : 0.0000	Min. : 0.00	Min. : 0.000	Min. : 0.0000	Min. :0.0000000	Min. : 0.000	Min. : 0.000	Min. : 1.000	Min. : 0.0000	Min. :0.00000	Min. : 0.000	Min. : 0.00000	Min. :0.0000	Min. : 0.000	Min. : 0.00	Min. : 0.000	Min. :1.000	Min. : 1.00	Min. : 0.0000	Min. : 0.00000	Min. : 0.000	Min. : 1.000	Min. : 49.25	Min. : 0.0117	Min. :0.0001147	Min. :0.0006606	Min. :0	Min. : 0.00452	Min. : 2.836	Min. :0.001174	Min. : 0.0000	Min. : 0.000	Min. :0.00000	Min. :0.0000	Min. : 0.000	Min. : 0.000	Min. : 0	Min. : 0	Min. : 0.00	Min. : 0.000	Min. :0.0000	Min. :0.00000	Min. : 0.0000	Min. : 0.000	Min. :0.0000	Min. : 0.000	Min. : 121	Min. :3.807e+03	Min. :3.378e+04	Min. :7.600e+01	Min. :0.2306	Min. :0.01761	Min. :0.000426	Min. : 0.00000	Min. :5.290e+02	Min. :5.694e+04	Min. :1.209e+05	Min. :4.200e+01	Min. :6.000e+00	Min. :2.863e+04	Min. : 0.06323	Min. : 0.00105	Min. : 0.001	Min. : 0.00000	Min. : 0.00000	Min. : 0.0049	Min. : 38	Min. :-75.57045	Min. :0.003027	Min. :0.006467	Min. :0.01144	Min. : 1.188	Min. : 0.7389	Min. : 0.5959	Min. : 10	Min. :2.400e+01	Min. :1.700e+01	Min. :-3.000e+00	Min. : 0.03559	Min. : 0.000421	Min. : 0.000002	Min. : -0.0348	Min. :4.200e+01	Min. :3.630e+02	Min. :7.750e+02	Min. :-1.000e+00	Min. :0.000e+00	Min. :1.830e+02	Min. : 0.0017	Min. : 0.000	Min. : 0.0	Min. : -0.0116	Min. : 0.0000	Min. : 0.000	Min. : 1.86	Min. :-92.07037	Min. :0.003038	Min. :0.006444	Min. :0.01305	Min. : 1.186	Min. : 0.7382	Min. : 0.5955	Min. : 6.303	Min. : 3.012	Min. : 0.6818	Min. : 3.773	Min. : 0.5036	Min. : 4.58	Min. : 1.808	Min. : 2.506	Min. : 0.02436	Min. : 2.749	Min. : 4.114	Min. : 1.323	Min. : 2.941	Min. : 0.8831	Min. : 3.464	Min. : 3.537	Min. :0.7968	Min. : 2.132	Min. : 5.955	Min. : 0.02276	Min. : 4.516	Min. : 0.6671	Min. : 0.9849	Min. : 3.582	Min. : 0.4221	Min. : 3.425	Min. : 0.4344	Min. : 2.048	Min. : 0.00707	Min. : 0.7737	Min. : 0.5449	Min. : 0.5111	Min. : 0.4772	Min. : 0.9804	Min. : 2.393	Min. : 0.5863	Min. :0.6768	Min. : 0.4739	Min. : 4.379	Min. : 0.00739	Min. : 0.0	Min. : 0.0	Min. : 0.000	Min. : 0.000	Min. :0.0000	Min. :0.0000	Min. : 0.0000	Min. : 0.000	Min. :0.00000	Min. : 0.000	Min. : 76	Min. :1.829e+03	Min. :1.363e+04	Min. :0.000e+00	Min. : 0.227	Min. : 0.017	Min. :0.000	Min. : 0.000	Min. :2.160e+02	Min. :1.122e+04	Min. :1.104e+04	Min. :0.000e+00	Min. :0.000e+00	Min. :5.777e+03	Min. : 0.061	Min. : 0.001	Min. : 0.00	Min. : 0.000	Min. : 0.000	Min. : 0.005	Min. : 32	Min. :-99.106	Min. :0.003	Min. :0.004	Min. :0.009	Min. : 0.978	Min. : 0.528	Min. : 0.303	Min. : 3	Min. :2.000e+00	Min. :1.000e+00	Min. :-2.000e+01	Min. : 0.035	Min. : 0.000	Min. : 0.000	Min. : -0.007	Min. :1.800e+01	Min. :7.500e+01	Min. :7.500e+01	Min. :-5.000e+00	Min. :0.000e+00	Min. :1.600e+01	Min. : 0.002	Min. : 0.00	Min. : 0.0	Min. : -0.002	Min. : 0.000	Min. : 0.00	Min. : 0.467	Min. :-116.143	Min. :0.003	Min. :0.004	Min. :0.010	Min. : 0.976	Min. : 0.527	Min. : 0.303	Min. : 6.02	Min. : 2.764	Min. : 0.706	Min. : 3.683	Min. : 0.628	Min. : 4.437	Min. : 0.794	Min. : 2.476	Min. : 0.008	Min. : 1.713	Min. : 3.452	Min. : 0.052	Min. : 2.461	Min. : 0.773	Min. : 2.693	Min. : 2.234	Min. :0.715	Min. : 1.138	Min. : 4.971	Min. : 0.000	Min. : 5.049	Min. : 0.334	Min. : 0.620	Min. : 3.423	Min. : 0.553	Min. : 3.652	Min. : 0.196	Min. : 2.480	Min. : 0.011	Min. : 0.356	Min. : 0.361	Min. : 0.051	Min. : 0.266	Min. : 0.788	Min. : 2.319	Min. : 0.270	Min. :0.641	Min. : 0.195	Min. : 3.960	Min. : 0.005	Min. : 0.0	Min. : 0.0	Min. : 0.000	Min. : 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:5.308e+07	Median :1.399e+10	Median : 0.112	Median : 0.002	Median : 0.00	Median : 0.000	Median : 0.000	Median : 0.014	Median : 861	Median : 0.000	Median :0.286	Median :0.491	Median :0.672	Median : 3.970	Median : 2.663	Median : 2.100	Median : 16567	Median :6.859e+07	Median :8.100e+10	Median : 2.583e+08	Median : 0.423	Median : 0.049	Median : 0.002	Median : 0.002	Median :7.028e+05	Median :7.480e+10	Median :1.733e+11	Median : 1.357e+08	Median :2.332e+07	Median :5.078e+09	Median : 0.257	Median : 0.01	Median : 0	Median : 0.001	Median : 0.000	Median : 0.05	Median : 565.419	Median : 0.000	Median :0.294	Median :0.495	Median :0.676	Median : 3.720	Median : 2.519	Median : 2.000	Median : 15.19	Median : 14.337	Median : 7.597	Median : 10.293	Median : 5.989	Median : 14.354	Median : 11.607	Median : 11.543	Median : 5.879	Median : 18.48	Median : 17.776	Median : 13.647	Median : 15.499	Median : 6.468	Median : 11.208	Median : 17.682	Median :1.676	Median : 14.432	Median : 12.957	Median : 7.817	Median : 11.734	Median :11.618	Median : 7.253	Median : 8.846	Median : 5.135	Median : 11.064	Median : 8.026	Median : 8.665	Median : 4.167	Median : 15.494	Median : 12.970	Median :11.958	Median : 11.292	Median : 6.279	Median : 9.060	Median : 14.786	Median :1.672	Median : 12.717	Median : 10.421	Median : 7.136	Mode :character	Mode :character	NA	Median :0.2	Median :1.9	Median :1.4	Median :1	Median :2.0497	Median : 7.000e-13	Median :0.12329	Median :0.0152014	Median : -0.66881	Median : 1.92166	Median :2.8	Median :4.05	Median :0.5
NA	NA	NA	NA	NA	NA	NA	Mean :0.64142	Mean :0.02088	Mean :0.543995	Mean :0.0656	Mean : 9.516	Mean : 9.333	Mean : 9.075	Mean : 72.79	Mean : 70.21	Mean : 4.734	Mean :0.7807	Mean : 3.059	Mean :0.2038	Mean : 9.569	Mean : 74.46	Mean : 4.837	Mean :0.7874	Mean : 3.175	Mean :0.2043	NA	Mean : 0.3318	Mean : 18.37	Mean : 0.01249	Mean : 0.00463	Mean : 2.29	Mean : 0.0415	Mean : 0.0617	Mean :1.473	Mean : 0.7894	Mean : 2.498	Mean : 2.176	Mean : 27.1	Mean : 9.459	Mean : 0.184	Mean : 3.019	Mean : 0.1737	Mean : 1.32	Mean : 2.767	Mean : 0.9514	Mean :0.0001213	Mean : 1.715	Mean : 1.837	Mean : 1.551	Mean : 0.1427	Mean :0.25575	Mean : 2.131	Mean : 0.09337	Mean :0.1423	Mean : 2.774	Mean : 22.82	Mean : 1.458	Mean :1.863	Mean : 27.46	Mean : 0.6401	Mean : 0.04555	Mean : 5.786	Mean : 1.952	Mean : 684.13	Mean : 14.4683	Mean :0.0244559	Mean :0.1270364	Mean :0	Mean : 1.37296	Mean : 9.860	Mean :0.230616	Mean : 0.3671	Mean : 3.837	Mean :0.01148	Mean :0.1327	Mean : 1.964	Mean : 1.975	Mean : 260	Mean : 260	Mean : 26.55	Mean : 14.268	Mean :0.6168	Mean :0.22173	Mean : 1.3729	Mean : 9.860	Mean :0.2245	Mean : 1.062	Mean : 1277549	Mean :5.860e+12	Mean :2.732e+19	Mean :9.655e+15	Mean :0.4327	Mean :0.05022	Mean :0.001522	Mean : 0.03514	Mean :1.696e+09	Mean :2.713e+19	Mean :3.280e+20	Mean :6.144e+15	Mean :3.804e+15	Mean :6.401e+16	Mean : 0.40393	Mean : 0.05688	Mean : 0.468	Mean : 0.02364	Mean : 0.01597	Mean : 0.2053	Mean : 3319	Mean : 0.03030	Mean :0.285613	Mean :0.461912	Mean :0.59457	Mean : 6.839	Mean : 3.9813	Mean : 2.7714	Mean : 609058	Mean :1.038e+12	Mean :7.346e+17	Mean : 1.130e+15	Mean : 0.65106	Mean : 0.122224	Mean : 0.006605	Mean : 0.1860	Mean :7.678e+08	Mean :2.365e+18	Mean :2.366e+19	Mean : 6.933e+14	Mean :4.020e+14	Mean :7.861e+15	Mean : 1.0737	Mean : 0.477	Mean : 6.0	Mean : 0.1396	Mean : 0.1087	Mean : 0.999	Mean : 1783.49	Mean : 0.02759	Mean :0.290643	Mean :0.464089	Mean :0.59862	Mean : 6.505	Mean : 3.7516	Mean : 2.6087	Mean : 33.914	Mean : 23.442	Mean : 14.3175	Mean : 23.165	Mean : 12.7456	Mean : 29.49	Mean : 26.331	Mean : 21.004	Mean : 12.87398	Mean : 33.348	Mean : 38.714	Mean : 24.864	Mean : 34.833	Mean : 15.1321	Mean : 24.288	Mean : 36.994	Mean :1.4671	Mean : 31.722	Mean : 29.979	Mean : 17.73802	Mean : 24.857	Mean : 17.1626	Mean : 12.5041	Mean : 18.332	Mean : 9.5320	Mean : 21.402	Mean : 20.4109	Mean : 14.739	Mean : 11.07233	Mean : 24.6043	Mean : 28.2328	Mean : 19.3824	Mean : 25.9175	Mean : 12.4764	Mean : 18.340	Mean : 27.3274	Mean :1.4581	Mean : 24.1988	Mean : 22.581	Mean : 15.10761	Mean : 215.4	Mean : 215.4	Mean : 20.186	Mean : 12.262	Mean :0.6695	Mean :0.2108	Mean : 1.3703	Mean : 9.830	Mean :0.21041	Mean : 1.223	Mean : 957397	Mean :3.245e+12	Mean :8.300e+18	Mean :5.146e+15	Mean : 0.459	Mean : 0.057	Mean :0.002	Mean : 0.088	Mean :1.259e+09	Mean :1.238e+19	Mean :1.396e+20	Mean :3.291e+15	Mean :2.054e+15	Mean :3.290e+16	Mean : 0.533	Mean : 0.148	Mean : 1.80	Mean : 0.072	Mean : 0.062	Mean : 0.414	Mean : 2546	Mean : 0.024	Mean :0.299	Mean :0.468	Mean :0.609	Mean : 6.254	Mean : 3.587	Mean : 2.503	Mean : 513570	Mean :7.670e+11	Mean :4.406e+17	Mean : 8.386e+14	Mean : 0.655	Mean : 0.125	Mean : 0.007	Mean : 0.576	Mean :6.451e+08	Mean :1.625e+18	Mean :1.606e+19	Mean : 5.241e+14	Mean :3.145e+14	Mean :5.818e+15	Mean : 1.318	Mean : 1.46	Mean : 35.7	Mean : 0.535	Mean : 0.507	Mean : 2.24	Mean : 1546.480	Mean : 0.019	Mean :0.304	Mean :0.471	Mean :0.612	Mean : 5.976	Mean : 3.400	Mean : 2.373	Mean : 29.18	Mean : 20.019	Mean : 13.144	Mean : 20.244	Mean : 11.180	Mean : 25.094	Mean : 22.366	Mean : 18.078	Mean : 11.264	Mean : 28.179	Mean : 32.889	Mean : 20.845	Mean : 29.415	Mean : 13.396	Mean : 20.586	Mean : 31.072	Mean :1.588	Mean : 26.390	Mean : 25.696	Mean : 14.848	Mean : 22.714	Mean :15.548	Mean : 11.963	Mean : 16.902	Mean : 8.910	Mean : 19.413	Mean : 17.941	Mean : 13.566	Mean : 9.851	Mean : 22.056	Mean : 25.119	Mean : 17.232	Mean : 22.860	Mean : 11.615	Mean : 16.562	Mean : 24.121	Mean :1.581	Mean : 21.102	Mean : 20.542	Mean : 13.051	Mean : 179.3	Mean : 179.3	Mean : 15.463	Mean : 10.493	Mean :0.6990	Mean :0.19916	Mean : 1.3469	Mean : 9.627	Mean :0.19647	Mean : 1.224	Mean : 755148	Mean :1.982e+12	Mean :3.442e+18	Mean : 2.992e+15	Mean : 0.479	Mean : 0.065	Mean :0.002	Mean : 0.205	Mean :9.821e+08	Mean :6.317e+18	Mean :6.832e+19	Mean : 1.900e+15	Mean :1.171e+15	Mean :1.913e+16	Mean : 0.692	Mean : 0.372	Mean : 6.64	Mean : 0.183	Mean : 0.169	Mean : 0.826	Mean : 2062	Mean : 0.012	Mean :0.320	Mean :0.484	Mean :0.626	Mean : 5.824	Mean : 3.320	Mean : 2.329	Mean : 448462	Mean :5.838e+11	Mean :2.781e+17	Mean : 6.450e+14	Mean : 0.641	Mean : 0.124	Mean : 0.007	Mean : 1.117	Mean :5.603e+08	Mean :1.165e+18	Mean :1.178e+19	Mean : 4.123e+14	Mean :2.571e+14	Mean :4.482e+15	Mean : 1.537	Mean : 4.24	Mean : 87	Mean : 1.076	Mean : 1.049	Mean : 3.89	Mean : 1399.102	Mean : 0.004	Mean :0.324	Mean :0.487	Mean :0.629	Mean : 5.578	Mean : 3.159	Mean : 2.218	Mean : 26.07	Mean : 17.729	Mean : 12.464	Mean : 18.410	Mean : 10.116	Mean : 22.172	Mean : 19.521	Mean : 16.082	Mean : 10.032	Mean : 24.61	Mean : 28.762	Mean : 18.084	Mean : 25.584	Mean : 12.276	Mean : 18.189	Mean : 26.912	Mean :1.713	Mean : 22.658	Mean : 22.942	Mean : 12.849	Mean : 21.447	Mean :14.563	Mean : 11.795	Mean : 16.148	Mean : 8.548	Mean : 18.181	Mean : 16.287	Mean : 12.830	Mean : 9.056	Mean : 20.382	Mean : 23.016	Mean :15.835	Mean : 20.793	Mean : 11.157	Mean : 15.494	Mean : 21.910	Mean :1.706	Mean : 18.958	Mean : 19.360	Mean : 11.672	NA	NA	NA	Mean :0.2	Mean :1.9	Mean :1.4	Mean :1	Mean :2.1371	Mean : 7.380e-11	Mean :0.12873	Mean :0.0193162	Mean : -0.70146	Mean : 2.70506	Mean :2.8	Mean :4.05	Mean :0.5
NA	NA	NA	NA	NA	NA	NA	3rd Qu.:0.85816	3rd Qu.:0.00000	3rd Qu.:0.817474	3rd Qu.:0.0000	3rd Qu.: 8.000	3rd Qu.: 8.000	3rd Qu.: 8.000	3rd Qu.: 53.00	3rd Qu.: 52.00	3rd Qu.: 4.000	3rd Qu.:0.0000	3rd Qu.: 4.000	3rd Qu.:0.0000	3rd Qu.: 8.000	3rd Qu.: 53.00	3rd Qu.: 4.000	3rd Qu.:0.0000	3rd Qu.: 4.000	3rd Qu.:0.0000	NA	3rd Qu.: 0.0000	3rd Qu.: 21.00	3rd Qu.: 0.00000	3rd Qu.: 0.00000	3rd Qu.: 0.00	3rd Qu.: 0.0000	3rd Qu.: 0.0000	3rd Qu.:1.929	3rd Qu.: 0.0000	3rd Qu.: 0.000	3rd Qu.: 0.000	3rd Qu.: 24.0	3rd Qu.: 11.000	3rd Qu.: 0.000	3rd Qu.: 0.000	3rd Qu.: 0.0000	3rd Qu.: 0.00	3rd Qu.: 0.000	3rd Qu.: 0.0000	3rd Qu.:0.0000000	3rd Qu.: 1.000	3rd Qu.: 0.000	3rd Qu.: 2.000	3rd Qu.: 0.0000	3rd Qu.:0.33333	3rd Qu.: 0.000	3rd Qu.: 0.00000	3rd Qu.:0.0000	3rd Qu.: 3.000	3rd Qu.: 21.00	3rd Qu.: 1.000	3rd Qu.:2.000	3rd Qu.: 25.00	3rd Qu.: 0.0000	3rd Qu.: 0.00000	3rd Qu.: 11.000	3rd Qu.: 2.000	3rd Qu.: 506.16	3rd Qu.: 13.9919	3rd Qu.:0.0295584	3rd Qu.:0.1482300	3rd Qu.:0	3rd Qu.: 1.54141	3rd Qu.: 11.499	3rd Qu.:0.265326	3rd Qu.: 0.0160	3rd Qu.: 5.000	3rd Qu.:0.00000	3rd Qu.:0.0000	3rd Qu.: 3.000	3rd Qu.: 3.000	3rd Qu.: 58	3rd Qu.: 58	3rd Qu.: 23.14	3rd Qu.: 13.688	3rd Qu.:0.7325	3rd Qu.:0.25057	3rd Qu.: 1.5414	3rd Qu.: 11.499	3rd Qu.:0.2497	3rd Qu.: 1.000	3rd Qu.: 222776	3rd Qu.:1.219e+10	3rd Qu.:1.840e+14	3rd Qu.:4.378e+11	3rd Qu.:0.5077	3rd Qu.:0.05140	3rd Qu.:0.001259	3rd Qu.: 0.01919	3rd Qu.:2.729e+07	3rd Qu.:1.053e+14	3rd Qu.:3.428e+14	3rd Qu.:2.496e+11	3rd Qu.:9.821e+10	3rd Qu.:2.829e+12	3rd Qu.: 0.41714	3rd Qu.: 0.01829	3rd Qu.: 0.095	3rd Qu.: 0.01194	3rd Qu.: 0.00574	3rd Qu.: 0.1125	3rd Qu.: 2893	3rd Qu.: 0.54970	3rd Qu.:0.432944	3rd Qu.:0.666687	3rd Qu.:0.77656	3rd Qu.: 7.471	3rd Qu.: 4.3177	3rd Qu.: 3.2009	3rd Qu.: 99348	3rd Qu.:2.495e+09	3rd Qu.:1.760e+13	3rd Qu.: 9.681e+10	3rd Qu.: 0.82832	3rd Qu.: 0.145372	3rd Qu.: 0.006220	3rd Qu.: 0.0760	3rd Qu.:1.130e+07	3rd Qu.:1.766e+13	3rd Qu.:6.022e+13	3rd Qu.: 6.384e+10	3rd Qu.:3.303e+10	3rd Qu.:5.109e+11	3rd Qu.: 1.1456	3rd Qu.: 0.145	3rd Qu.: 0.7	3rd Qu.: 0.0517	3rd Qu.: 0.0293	3rd Qu.: 0.491	3rd Qu.: 1711.02	3rd Qu.: 0.58657	3rd Qu.:0.444307	3rd Qu.:0.673730	3rd Qu.:0.78299	3rd Qu.: 7.136	3rd Qu.: 4.0184	3rd Qu.: 2.9673	3rd Qu.: 38.379	3rd Qu.: 26.280	3rd Qu.: 15.7175	3rd Qu.: 26.562	3rd Qu.: 15.2914	3rd Qu.: 34.36	3rd Qu.: 30.154	3rd Qu.: 24.402	3rd Qu.: 15.28552	3rd Qu.: 37.266	3rd Qu.: 43.597	3rd Qu.: 28.660	3rd Qu.: 39.490	3rd Qu.: 18.4469	3rd Qu.: 28.962	3rd Qu.: 42.160	3rd Qu.:1.6084	3rd Qu.: 36.779	3rd Qu.: 34.144	3rd Qu.: 22.04187	3rd Qu.: 28.504	3rd Qu.: 20.2108	3rd Qu.: 13.8881	3rd Qu.: 21.320	3rd Qu.:11.2028	3rd Qu.: 25.248	3rd Qu.: 24.9782	3rd Qu.: 17.236	3rd Qu.: 14.31107	3rd Qu.: 27.9495	3rd Qu.: 33.2651	3rd Qu.: 23.3165	3rd Qu.: 30.8270	3rd Qu.: 14.7864	3rd Qu.: 22.009	3rd Qu.: 31.5509	3rd Qu.:1.6037	3rd Qu.: 28.1800	3rd Qu.: 26.040	3rd Qu.: 19.20835	3rd Qu.: 37.0	3rd Qu.: 37.0	3rd Qu.: 17.576	3rd Qu.: 11.894	3rd Qu.:0.8005	3rd Qu.:0.2393	3rd Qu.: 1.5414	3rd Qu.: 11.499	3rd Qu.:0.23307	3rd Qu.: 1.000	3rd Qu.: 139561	3rd Qu.:4.895e+09	3rd Qu.:4.760e+13	3rd Qu.:1.373e+11	3rd Qu.: 0.533	3rd Qu.: 0.054	3rd Qu.:0.001	3rd Qu.: 0.024	3rd Qu.:1.424e+07	3rd Qu.:2.850e+13	3rd Qu.:9.183e+13	3rd Qu.:8.106e+10	3rd Qu.:3.274e+10	3rd Qu.:9.089e+11	3rd Qu.: 0.476	3rd Qu.: 0.021	3rd Qu.: 0.13	3rd Qu.: 0.016	3rd Qu.: 0.008	3rd Qu.: 0.138	3rd Qu.: 2215	3rd Qu.: 0.392	3rd Qu.:0.465	3rd Qu.:0.685	3rd Qu.:0.791	3rd Qu.: 6.857	3rd Qu.: 3.920	3rd Qu.: 2.972	3rd Qu.: 73651	3rd Qu.:1.408e+09	3rd Qu.:7.678e+12	3rd Qu.: 4.183e+10	3rd Qu.: 0.801	3rd Qu.: 0.132	3rd Qu.: 0.005	3rd Qu.: 0.071	3rd Qu.:6.918e+06	3rd Qu.:6.711e+12	3rd Qu.:2.217e+13	3rd Qu.: 2.809e+10	3rd Qu.:1.448e+10	3rd Qu.:2.266e+11	3rd Qu.: 1.094	3rd Qu.: 0.12	3rd Qu.: 0.7	3rd Qu.: 0.050	3rd Qu.: 0.030	3rd Qu.: 0.46	3rd Qu.: 1499.723	3rd Qu.: 0.407	3rd Qu.:0.473	3rd Qu.:0.691	3rd Qu.:0.796	3rd Qu.: 6.583	3rd Qu.: 3.654	3rd Qu.: 2.770	3rd Qu.: 32.15	3rd Qu.: 22.995	3rd Qu.: 13.443	3rd Qu.: 22.034	3rd Qu.: 13.339	3rd Qu.: 29.009	3rd Qu.: 24.959	3rd Qu.: 21.179	3rd Qu.: 13.048	3rd Qu.: 31.755	3rd Qu.: 36.688	3rd Qu.: 24.440	3rd Qu.: 32.915	3rd Qu.: 15.883	3rd Qu.: 24.281	3rd Qu.: 35.563	3rd Qu.:1.767	3rd Qu.: 30.554	3rd Qu.: 28.257	3rd Qu.: 18.266	3rd Qu.: 25.322	3rd Qu.:18.922	3rd Qu.: 12.232	3rd Qu.: 18.686	3rd Qu.:10.302	3rd Qu.: 22.661	3rd Qu.: 21.902	3rd Qu.: 15.868	3rd Qu.: 12.319	3rd Qu.: 25.733	3rd Qu.: 29.776	3rd Qu.: 21.290	3rd Qu.: 27.358	3rd Qu.: 13.275	3rd Qu.: 19.566	3rd Qu.: 28.404	3rd Qu.:1.764	3rd Qu.: 25.094	3rd Qu.: 22.840	3rd Qu.: 16.792	3rd Qu.: 23.0	3rd Qu.: 23.0	3rd Qu.: 13.616	3rd Qu.: 10.301	3rd Qu.:0.8644	3rd Qu.:0.22765	3rd Qu.: 1.5411	3rd Qu.: 11.499	3rd Qu.:0.21630	3rd Qu.: 1.000	3rd Qu.: 96623	3rd Qu.:2.372e+09	3rd Qu.:1.643e+13	3rd Qu.: 5.100e+10	3rd Qu.: 0.530	3rd Qu.: 0.053	3rd Qu.:0.001	3rd Qu.: 0.024	3rd Qu.:8.380e+06	3rd Qu.:1.003e+13	3rd Qu.:3.081e+13	3rd Qu.: 3.091e+10	3rd Qu.:1.287e+10	3rd Qu.:3.634e+11	3rd Qu.: 0.483	3rd Qu.: 0.021	3rd Qu.: 0.13	3rd Qu.: 0.016	3rd Qu.: 0.008	3rd Qu.: 0.140	3rd Qu.: 1800	3rd Qu.: 0.268	3rd Qu.:0.500	3rd Qu.:0.709	3rd Qu.:0.805	3rd Qu.: 6.388	3rd Qu.: 3.625	3rd Qu.: 2.812	3rd Qu.: 59219	3rd Qu.:9.293e+08	3rd Qu.:4.232e+12	3rd Qu.: 2.011e+10	3rd Qu.: 0.740	3rd Qu.: 0.114	3rd Qu.: 0.004	3rd Qu.: 0.054	3rd Qu.:4.670e+06	3rd Qu.:3.089e+12	3rd Qu.:9.797e+12	3rd Qu.: 1.352e+10	3rd Qu.:6.981e+09	3rd Qu.:1.203e+11	3rd Qu.: 0.941	3rd Qu.: 0.09	3rd Qu.: 0	3rd Qu.: 0.040	3rd Qu.: 0.023	3rd Qu.: 0.37	3rd Qu.: 1377.937	3rd Qu.: 0.273	3rd Qu.:0.507	3rd Qu.:0.714	3rd Qu.:0.809	3rd Qu.: 6.136	3rd Qu.: 3.386	3rd Qu.: 2.631	3rd Qu.: 27.47	3rd Qu.: 20.730	3rd Qu.: 11.738	3rd Qu.: 18.573	3rd Qu.: 11.795	3rd Qu.: 25.141	3rd Qu.: 21.123	3rd Qu.: 18.768	3rd Qu.: 11.255	3rd Qu.: 27.84	3rd Qu.: 31.545	3rd Qu.: 21.469	3rd Qu.: 27.944	3rd Qu.: 13.847	3rd Qu.: 20.875	3rd Qu.: 30.689	3rd Qu.:1.913	3rd Qu.: 26.005	3rd Qu.: 23.845	3rd Qu.: 15.346	3rd Qu.: 22.962	3rd Qu.:18.137	3rd Qu.: 11.116	3rd Qu.: 16.730	3rd Qu.: 9.569	3rd Qu.: 20.700	3rd Qu.: 19.432	3rd Qu.: 14.846	3rd Qu.: 10.588	3rd Qu.: 24.176	3rd Qu.: 27.120	3rd Qu.:19.881	3rd Qu.: 24.639	3rd Qu.: 12.082	3rd Qu.: 17.723	3rd Qu.: 26.019	3rd Qu.:1.911	3rd Qu.: 22.796	3rd Qu.: 20.448	3rd Qu.: 14.917	NA	NA	NA	3rd Qu.:0.2	3rd Qu.:1.9	3rd Qu.:1.4	3rd Qu.:1	3rd Qu.:2.4334	3rd Qu.: 5.150e-11	3rd Qu.:0.15899	3rd Qu.:0.0252767	3rd Qu.: -0.50221	3rd Qu.: 3.23406	3rd Qu.:2.8	3rd Qu.:4.05	3rd Qu.:0.5
NA	NA	NA	NA	NA	NA	NA	Max. :1.00000	Max. :0.99625	Max. :1.000000	Max. :1.0000	Max. :129.000	Max. :65.000	Max. :65.000	Max. :410.00	Max. :410.00	Max. :55.000	Max. :9.0000	Max. :17.000	Max. :4.0000	Max. :65.000	Max. :410.00	Max. :55.000	Max. :9.0000	Max. :17.000	Max. :4.0000	NA	Max. :704.0000	Max. :476.00	Max. :54.00000	Max. :33.00000	Max. :252.00	Max. :603.0000	Max. :404.0000	Max. :6.459	Max. :478.0000	Max. :170.000	Max. :163.000	Max. :2088.0	Max. :238.000	Max. :424.000	Max. :588.000	Max. :671.0000	Max. :88.00	Max. :212.000	Max. :386.0000	Max. :0.4666667	Max. :572.000	Max. :129.000	Max. :251.000	Max. :174.0000	Max. :1.00000	Max. :698.000	Max. :146.00000	Max. :1.0000	Max. :76.000	Max. :711.00	Max. :155.000	Max. :5.000	Max. :808.00	Max. :1389.0000	Max. :104.00000	Max. :310.000	Max. :219.000	Max. :74256.24	Max. :338.4980	Max. :0.2981300	Max. :1.8776600	Max. :0	Max. :35.34140	Max. :133.748	Max. :4.035155	Max. :42.0800	Max. :113.000	Max. :7.00000	Max. :9.0000	Max. :36.000	Max. :40.000	Max. :60789	Max. :60789	Max. :2092.32	Max. :338.498	Max. :8.5969	Max. :8.01064	Max. :35.3415	Max. :133.748	Max. :8.8195	Max. :28.000	Max. :589407423	Max. :6.888e+16	Max. :2.152e+24	Max. :3.636e+20	Max. :6.7083	Max. :6.01088	Max. :0.411045	Max. :155.14438	Max. :4.926e+12	Max. :1.434e+24	Max. :2.312e+25	Max. :3.305e+20	Max. :3.084e+20	Max. :2.020e+21	Max. :73.61963	Max. :256.35133	Max. :4915.659	Max. :137.33538	Max. :125.46272	Max. :383.3734	Max. :261540	Max. : 70.04396	Max. :0.994777	Max. :1.000000	Max. :1.00000	Max. :73.389	Max. :32.3628	Max. :17.8203	Max. :150313655	Max. :1.917e+15	Max. :6.663e+21	Max. : 6.039e+18	Max. :16.16371	Max. :29.400092	Max. :27.995065	Max. :1334.4386	Max. :9.901e+11	Max. :2.330e+22	Max. :8.647e+23	Max. : 5.509e+18	Max. :5.156e+18	Max. :1.033e+20	Max. :695.5848	Max. :5359.885	Max. :479209.5	Max. :1334.1161	Max. :1333.9011	Max. :8308.384	Max. :42312.25	Max. : 84.25783	Max. :0.996256	Max. :1.000000	Max. :1.00000	Max. :72.212	Max. :32.9792	Max. :16.4247	Max. :463.868	Max. :249.876	Max. :210.2695	Max. :299.680	Max. :205.5091	Max. :414.40	Max. :403.535	Max. :297.276	Max. :232.44810	Max. :392.477	Max. :522.736	Max. :303.252	Max. :481.202	Max. :259.8877	Max. :348.161	Max. :483.923	Max. :2.4032	Max. :428.781	Max. :410.778	Max. :281.38797	Max. :200.294	Max. :100.5053	Max. :126.9188	Max. :156.595	Max. :88.5386	Max. :168.886	Max. :158.1680	Max. :120.864	Max. :122.49338	Max. :151.5539	Max. :236.8898	Max. :116.8794	Max. :203.5042	Max. :117.9186	Max. :149.526	Max. :201.2575	Max. :2.4036	Max. :154.3814	Max. :186.237	Max. :116.30744	Max. :48509.0	Max. :48509.0	Max. :1152.608	Max. :252.745	Max. :8.8575	Max. :8.0754	Max. :35.3415	Max. :133.748	Max. :8.64450	Max. :24.000	Max. :418594472	Max. :2.588e+16	Max. :3.706e+23	Max. :1.756e+20	Max. :13.343	Max. :11.751	Max. :1.232	Max. :530.377	Max. :3.251e+12	Max. :6.168e+23	Max. :6.924e+24	Max. :1.557e+20	Max. :1.423e+20	Max. :8.025e+20	Max. :226.350	Max. :6729.605	Max. :50206.06	Max. :555.135	Max. :571.641	Max. :2366.273	Max. :144076	Max. : 91.325	Max. :0.994	Max. :1.000	Max. :1.000	Max. :69.811	Max. :32.868	Max. :16.448	Max. :138763413	Max. :1.564e+15	Max. :4.316e+21	Max. : 3.441e+18	Max. :30.915	Max. :26.670	Max. :24.611	Max. :14741.739	Max. :9.035e+11	Max. :1.393e+22	Max. :6.272e+23	Max. : 3.080e+18	Max. :2.840e+18	Max. :8.776e+19	Max. :1491.289	Max. :70258.07	Max. :2168709.8	Max. :14789.733	Max. :14821.729	Max. :34852.53	Max. :31593.065	Max. : 126.345	Max. :0.992	Max. :1.000	Max. :1.000	Max. :69.034	Max. :33.141	Max. :16.258	Max. :343.49	Max. :185.461	Max. :181.791	Max. :256.421	Max. :148.642	Max. :298.280	Max. :327.572	Max. :207.912	Max. :263.618	Max. :278.596	Max. :386.297	Max. :252.208	Max. :356.030	Max. :174.054	Max. :254.182	Max. :341.363	Max. :4.248	Max. :312.965	Max. :318.993	Max. :275.172	Max. :192.666	Max. :86.846	Max. :125.170	Max. :152.754	Max. :86.320	Max. :163.201	Max. :155.713	Max. :117.450	Max. :117.454	Max. :146.443	Max. :229.336	Max. :106.493	Max. :192.371	Max. :114.631	Max. :144.347	Max. :196.177	Max. :4.242	Max. :147.993	Max. :177.860	Max. :111.218	Max. :38465.0	Max. :38465.0	Max. :693.432	Max. :209.243	Max. :9.7635	Max. :8.07162	Max. :35.3415	Max. :133.748	Max. :8.40940	Max. :26.000	Max. :357504080	Max. :1.083e+16	Max. :9.180e+22	Max. : 7.002e+19	Max. :19.100	Max. :21.693	Max. :6.418	Max. :2018.538	Max. :2.339e+12	Max. :2.288e+23	Max. :4.151e+24	Max. : 6.131e+19	Max. :5.550e+19	Max. :5.812e+20	Max. :451.270	Max. :13856.090	Max. :194700.71	Max. :2016.395	Max. :2014.966	Max. :5890.923	Max. :86679	Max. : 111.952	Max. :1.000	Max. :1.000	Max. :1.000	Max. :66.518	Max. :33.307	Max. :16.080	Max. :127421037	Max. :1.258e+15	Max. :3.043e+21	Max. : 2.696e+18	Max. :38.793	Max. :115.548	Max. :113.049	Max. :20661.910	Max. :8.190e+11	Max. :1.013e+22	Max. :5.245e+23	Max. : 1.414e+18	Max. :1.291e+18	Max. :7.371e+19	Max. :1857.550	Max. :302224.54	Max. :3300967	Max. :20641.982	Max. :20628.696	Max. :49261.82	Max. :26155.435	Max. : 122.999	Max. :0.996	Max. :1.000	Max. :1.000	Max. :66.847	Max. :32.354	Max. :16.171	Max. :315.09	Max. :143.851	Max. :168.255	Max. :230.996	Max. :138.562	Max. :270.393	Max. :270.917	Max. :190.719	Max. :170.252	Max. :238.99	Max. :359.940	Max. :172.342	Max. :340.333	Max. :160.224	Max. :229.267	Max. :321.541	Max. :5.053	Max. :277.450	Max. :290.498	Max. :168.036	Max. :186.414	Max. :79.020	Max. :122.981	Max. :149.753	Max. :83.378	Max. :155.966	Max. :153.300	Max. :113.029	Max. :115.151	Max. :141.230	Max. :220.947	Max. :95.091	Max. :185.107	Max. :111.319	Max. :138.170	Max. :191.166	Max. :5.051	Max. :144.656	Max. :170.162	Max. :107.269	NA	NA	NA	Max. :0.2	Max. :1.9	Max. :1.4	Max. :1	Max. :8.9997	Max. : 3.621e-07	Max. :0.79747	Max. :0.6359637	Max. : -0.01075	Max. :45.26153	Max. :2.8	Max. :4.05	Max. :0.5
NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA’s :1	NA	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA’s :7	NA	NA	NA	NA	NA	NA	NA	NA	NA’s :6	NA	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA’s :3393	NA	NA	NA	NA	NA	NA	NA	NA	NA’s :12	NA	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA’s :23915	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA

Korelacje między zmiennymi

Do obliczenia korelacji użytko funkcji >cor< z parametrem >use = “pairwise.complete.obs<, który ignoruje w obliczeniach korelacji dla danej pary wartości NA.

Podczas obliczania korelacji zauważono, że dla wszystkich kolumn part_XX jest ona bardzo podobna. W przedstawionej graficznej reprezentacji korelacji zabrano zmienne z part_01, by ograniczyć liczbę danych. Poza kolumnami part_01 w macierzy widzimy kolumy local_res_atom_non_h_electron_sum, local_res_atom_non_h_count, solvent_mask_count, void_mask_count, modeled_mask_count, solvent_ratio. Wybrano takie kolumny, ponieważ te kolumny będą brały w wyznaczaniu klasyfikatora.

Zmienne zostały posortowane wg algorytmu “FPC” (First Principal Component).

correlation_data  <- cor(data, use = "pairwise.complete.obs")
corrplot(correlation_data, method = "color", tl.cex = 0.4, order = "FPC", tl.col="black")

Liczba przypadków dla każdej z klas

count	class
1587	SAH
1589	GDP
1594	PLP
1596	NO3
1602	FE
1609	ACY
1637	NI
1647	SF4
1656	TRS
1905	PGE
1917	HEC
1933	EPE
2084	FMN
2106	NDP
2127	BR
2136	1PE
2183	COA
2296	ATP
2353	CU
2697	MES
2768	PG4
2841	MAN
2918	FMT
3221	MPD
3242	CD
3505	NAP
3509	MLY
3819	ADP
4215	MN
4501	NAD
4555	FAD
4706	K
4784	CLA
4987	PEG
6317	IOD
6633	DMS
8096	ACT
9613	NA
11090	PO4
11192	HEM
14779	MG
19826	ZN
21038	CA
23223	CL
26360	NAG
30825	EDO
40606	GOL
56572	SO4

Wykresy rozkładu liczby atomów i elektronów

Rozkład atomów

Rozkład elektronów

Klasy z największą niezgodnością liczby atomów i elektronów

Klasy z największą niezgodnością liczby atomów

res_name	local_res_atom_non_h_count	dict_atom_non_h_count	odds
NAG	369564	395400	25836
CLA	285867	310960	25093
1PE	28487	34176	5689
MLY	37453	42108	4655
NAP	163742	168240	4498
COA	100779	104784	4005
NAD	194945	198044	3099
PG4	33094	35984	2890
MAN	31551	34092	2541
NDP	99007	101088	2081

Klasy z największą niezgodnością liczby elektronów

res_name	local_res_atom_non_h_electron_sum	dict_atom_non_h_electron_sum	odds
NAG	2508452	2715080	206628
CLA	1809084	1961440	152356
1PE	191894	230688	38794
MLY	238696	273702	35006
NAP	1217531	1247780	30249
COA	764523	794612	30089
NAD	1406030	1426817	20787
MAN	218316	238644	20328
PG4	224042	243584	19542
NDP	735538	749736	14198

Rozkład wartości kolumn part_01

Sekcja przedstawia rozkład wartości wszystkich kolumn zaczynających się od part_01

Usunięto wartości NA dla każdej kolumny z osobna. Nie zostały zamienione na wartość 0 by nie zaburzać rozkładu zmiennych.

Na wykresach zaznaczono średnią wartość zmiennej (w formie graficznej oraz liczbowej).

Wykres interaktywny

ggplotly(qplot(local_res_atom_non_h_electron_sum, data=pdb_code_res_name))

## `stat_bin()` using `bins = 30`. Pick better value with `binwidth`.

Przewidywanie liczby elektronów i atomów na podstawie innych kolumn

lm_data <- rawData
lm_data[is.na(lm_data)] <- 0
lm_data <- dplyr::select_if(lm_data, is.numeric)

lm_atom_model <- lm(local_res_atom_non_h_count ~ ., lm_data)
lm_atom_summary <- summary(lm_atom_model)

lm_electron_model <- lm(local_res_atom_non_h_electron_sum ~ ., lm_data)
lm_electron_summary <- summary(lm_electron_model)

Miary dla liczby atomów:
R^2: 0.9999915
RMSEL 0.0390963

Miary dla liczby elektronów:
R^2: 0.9999877
RMSEL 0.3168246